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TeAsS

Alexandria ALEX

Alex-ID: agm003607289 · Space group: C2/m (#12)

Basic Information

Formula
TeAsS
Alex-ID
agm003607289
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.88
ų
Cell a
3.2387
Å
Cell b
6.2289
Å
Cell c
10.0442
Å
α angle
103.99
°
β angle
99.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeAsS
Te
2.00 · 33.3%
As
2.00 · 33.3%
S
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1376
eV/atom
Formation energy
-0.1767
eV/atom
Corrected total energy
-24.8974
eV
Raw total energy
-23.5705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
2.6377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7824_spg12

Decomposition

AsS Te

Computed at

2022-03-02 15:36:33.809551

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003607289).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003607289
data_agm003607289
_cell_length_a     3.23871
_cell_length_b     6.22886
_cell_length_c     10.04417
_cell_angle_alpha  103.99159
_cell_angle_beta   99.27792
_cell_angle_gamma  90.00000
_cell_volume       193.88096
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Te1 Te 0.54698 0.77780 0.09396 1.00000
  Te2 Te 0.45302 0.22220 0.90604 1.00000
  As1 As 0.66982 0.66357 0.33963 1.00000
  As2 As 0.33018 0.33643 0.66037 1.00000
  S1 S 0.15149 0.39859 0.30299 1.00000
  S2 S 0.84851 0.60141 0.69701 1.00000
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